============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 6 1.000 39.224 53.282 16.405 -99.200 -91.000 TYR 16 0.840 37.235 64.748 8.300 -99.200 -91.000 PHE 20 1.000 35.114 50.450 5.039 -99.200 -91.000 PHE 25 1.000 26.097 54.095 2.143 -99.200 -91.000 PHE 34 1.000 32.173 56.547 22.678 -99.200 -91.000 PHE 37 1.000 22.558 48.859 23.996 -99.200 -91.000 TYR 51 0.840 19.943 51.477 16.833 -99.200 -91.000 HIS 53 0.900 21.659 47.058 15.851 -99.200 -91.000 PHE 58 1.000 33.439 52.790 14.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsbA1 ASN 5 HA 0.00 -0.05 0.24 -0.75 4.76 4.20 3hsbA1 ASN 5 HB2 0.01 0.08 0.07 -0.04 2.88 3.01 3hsbA1 ASN 5 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 3hsbA1 ASN 5 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 3hsbA1 ASN 5 HD22 0.01 0.09 0.02 -0.04 7.74 7.82 3hsbA1 ILE 6 H -0.00 0.17 0.11 -0.55 8.25 7.97 3hsbA1 ILE 6 HA 0.01 0.09 0.34 -0.75 4.18 3.87 3hsbA1 ILE 6 HB -0.03 -0.03 0.10 -0.04 1.89 1.89 3hsbA1 ILE 6 HG12 -0.00 0.00 0.10 -0.04 1.49 1.55 3hsbA1 ILE 6 HG13 -0.01 0.03 0.07 -0.04 1.21 1.25 3hsbA1 ILE 6 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 3hsbA1 ILE 6 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 3hsbA1 GLN 7 H -0.02 0.10 -0.10 -0.55 8.47 7.90 3hsbA1 GLN 7 HA -0.09 0.11 0.39 -0.75 4.36 4.02 3hsbA1 GLN 7 HB2 -0.04 0.04 0.08 -0.04 2.15 2.19 3hsbA1 GLN 7 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.96 3hsbA1 GLN 7 HG2 -0.12 -0.01 -0.30 -0.04 2.40 1.92 3hsbA1 GLN 7 HG3 -0.07 0.03 -0.01 -0.04 2.39 2.29 3hsbA1 GLN 7 HE21 -0.00 0.06 -0.01 -0.04 6.97 6.97 3hsbA1 GLN 7 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.57 3hsbA1 ASP 8 H -0.01 0.12 -0.17 -0.55 8.40 7.80 3hsbA1 ASP 8 HA -0.06 0.04 0.47 -0.75 4.63 4.33 3hsbA1 ASP 8 HB2 0.04 0.13 0.08 -0.04 2.71 2.93 3hsbA1 ASP 8 HB3 0.12 0.03 -0.03 -0.04 2.70 2.77 3hsbA1 GLN 9 H 0.02 0.46 -0.15 -0.55 8.47 8.26 3hsbA1 GLN 9 HA 0.02 0.04 0.38 -0.75 4.36 4.04 3hsbA1 GLN 9 HB2 0.02 0.32 0.13 -0.04 2.15 2.58 3hsbA1 GLN 9 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 3hsbA1 GLN 9 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 3hsbA1 GLN 9 HG3 0.02 0.01 0.03 -0.04 2.39 2.40 3hsbA1 GLN 9 HE21 0.02 0.29 -0.03 -0.04 6.97 7.21 3hsbA1 GLN 9 HE22 0.02 0.11 -0.19 -0.04 7.69 7.59 3hsbA1 PHE 10 H 0.11 0.68 -0.05 -0.55 8.34 8.53 3hsbA1 PHE 10 HA -0.10 0.03 0.57 -0.75 4.62 4.37 3hsbA1 PHE 10 HB2 -0.10 0.04 0.14 -0.04 3.15 3.19 3hsbA1 PHE 10 HB3 -0.20 0.12 0.18 -0.04 3.06 3.11 3hsbA1 PHE 10 HD2 -0.26 0.00 -0.12 -0.04 7.28 6.86 3hsbA1 PHE 10 HE2 -0.18 -0.02 -0.06 -0.04 7.38 7.08 3hsbA1 PHE 10 HZ 0.03 0.03 -0.14 -0.04 7.32 7.20 3hsbA1 LEU 11 H -0.15 0.59 -0.09 -0.55 8.37 8.17 3hsbA1 LEU 11 HA -0.41 0.02 0.32 -0.75 4.35 3.53 3hsbA1 LEU 11 HB2 -1.09 0.04 0.10 -0.04 1.64 0.65 3hsbA1 LEU 11 HB3 -1.31 -0.05 -0.05 -0.04 1.64 0.19 3hsbA1 LEU 11 HG -0.39 0.15 0.04 -0.04 1.64 1.39 3hsbA1 LEU 11 HD13 -0.54 -0.02 -0.10 -0.04 0.93 0.22 3hsbA1 LEU 11 HD23 -0.82 -0.01 -0.07 -0.04 0.89 -0.05 3hsbA1 ASN 12 H -0.10 0.70 -0.07 -0.55 8.53 8.51 3hsbA1 ASN 12 HA 0.17 0.02 0.57 -0.75 4.76 4.77 3hsbA1 ASN 12 HB2 0.23 0.07 0.14 -0.04 2.88 3.28 3hsbA1 ASN 12 HB3 0.05 0.04 0.09 -0.04 2.79 2.93 3hsbA1 ASN 12 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 3hsbA1 ASN 12 HD22 0.03 0.03 -0.06 -0.04 7.74 7.70 3hsbA1 GLN 13 H -0.11 0.60 -0.17 -0.55 8.47 8.24 3hsbA1 GLN 13 HA -0.07 0.02 0.56 -0.75 4.36 4.11 3hsbA1 GLN 13 HB2 -0.23 0.12 0.19 -0.04 2.15 2.19 3hsbA1 GLN 13 HB3 -0.15 -0.09 -0.04 -0.04 2.02 1.70 3hsbA1 GLN 13 HG2 -0.05 -0.02 0.11 -0.04 2.40 2.40 3hsbA1 GLN 13 HG3 -0.06 0.04 0.04 -0.04 2.39 2.37 3hsbA1 GLN 13 HE21 -0.03 -0.10 0.09 -0.04 6.97 6.88 3hsbA1 GLN 13 HE22 -0.04 0.08 0.13 -0.04 7.69 7.81 3hsbA1 ILE 14 H -0.36 0.60 -0.06 -0.55 8.25 7.89 3hsbA1 ILE 14 HA -0.20 0.01 0.52 -0.75 4.18 3.75 3hsbA1 ILE 14 HB -0.22 0.02 0.10 -0.04 1.89 1.74 3hsbA1 ILE 14 HG12 -0.61 0.16 0.06 -0.04 1.49 1.06 3hsbA1 ILE 14 HG13 -0.26 0.11 -0.00 -0.04 1.21 1.01 3hsbA1 ILE 14 HG23 -0.59 0.01 -0.00 -0.04 0.93 0.31 3hsbA1 ILE 14 HD13 -0.20 -0.03 -0.08 -0.04 0.88 0.53 3hsbA1 ARG 15 H -0.11 0.40 -0.35 -0.55 8.46 7.85 3hsbA1 ARG 15 HA -0.05 0.21 0.65 -0.75 4.34 4.39 3hsbA1 ARG 15 HB2 0.07 -0.04 0.03 -0.04 1.90 1.91 3hsbA1 ARG 15 HB3 0.05 0.03 0.20 -0.04 1.80 2.04 3hsbA1 ARG 15 HG2 0.01 -0.01 -0.32 -0.04 1.67 1.31 3hsbA1 ARG 15 HG3 0.02 0.11 -0.05 -0.04 1.67 1.71 3hsbA1 ARG 15 HD2 0.09 -0.10 -0.33 -0.04 3.22 2.85 3hsbA1 ARG 15 HD3 0.17 -0.03 -0.07 -0.04 3.22 3.25 3hsbA1 LYS 16 H -0.04 0.55 0.02 -0.55 8.42 8.40 3hsbA1 LYS 16 HA -0.03 0.07 0.39 -0.75 4.32 4.00 3hsbA1 LYS 16 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.88 3hsbA1 LYS 16 HB3 -0.01 0.06 0.17 -0.04 1.79 1.96 3hsbA1 LYS 16 HG2 -0.03 0.06 0.07 -0.04 1.46 1.52 3hsbA1 LYS 16 HG3 -0.03 -0.00 -0.28 -0.04 1.46 1.11 3hsbA1 LYS 16 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.59 3hsbA1 LYS 16 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 3hsbA1 LYS 16 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.87 3hsbA1 LYS 16 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3hsbA1 GLU 17 H -0.07 0.57 -0.14 -0.55 8.60 8.42 3hsbA1 GLU 17 HA -0.04 0.11 0.78 -0.75 4.29 4.38 3hsbA1 GLU 17 HB2 -0.08 0.03 0.09 -0.04 2.09 2.09 3hsbA1 GLU 17 HB3 -0.05 -0.06 0.13 -0.04 1.99 1.97 3hsbA1 GLU 17 HG2 -0.06 0.08 0.08 -0.04 2.34 2.41 3hsbA1 GLU 17 HG3 -0.05 -0.07 0.04 -0.04 2.34 2.22 3hsbA1 ASN 18 H -0.07 0.39 -0.65 -0.55 8.53 7.66 3hsbA1 ASN 18 HA -0.12 0.11 0.35 -0.75 4.76 4.35 3hsbA1 ASN 18 HB2 -0.07 0.05 0.09 -0.04 2.88 2.91 3hsbA1 ASN 18 HB3 -0.13 -0.12 0.15 -0.04 2.79 2.66 3hsbA1 ASN 18 HD21 -0.04 -0.04 0.02 -0.04 7.03 6.93 3hsbA1 ASN 18 HD22 -0.07 -0.03 0.06 -0.04 7.74 7.66 3hsbA1 THR 19 H -0.12 0.30 -0.06 -0.55 8.28 7.86 3hsbA1 THR 19 HA -0.04 0.01 0.38 -0.75 4.39 4.00 3hsbA1 THR 19 HB -0.12 -0.07 0.10 -0.04 4.32 4.19 3hsbA1 THR 19 HG23 -0.01 0.05 0.03 -0.04 1.22 1.24 3hsbA1 TYR 20 H 0.15 0.08 0.27 -0.55 8.29 8.24 3hsbA1 TYR 20 HA 0.00 0.29 0.79 -0.75 4.56 4.89 3hsbA1 TYR 20 HB2 -0.00 -0.07 0.21 -0.04 3.06 3.16 3hsbA1 TYR 20 HB3 -0.00 -0.02 -0.04 -0.04 2.98 2.88 3hsbA1 TYR 20 HD2 -0.01 -0.02 0.07 -0.04 7.15 7.15 3hsbA1 TYR 20 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.78 3hsbA1 VAL 21 H 0.12 0.58 0.42 -0.55 8.24 8.80 3hsbA1 VAL 21 HA 0.13 0.16 0.79 -0.75 4.13 4.46 3hsbA1 VAL 21 HB 0.06 0.08 -0.31 -0.04 2.12 1.91 3hsbA1 VAL 21 HG13 0.14 0.03 -0.17 -0.04 0.97 0.93 3hsbA1 VAL 21 HG23 0.26 -0.01 -0.27 -0.04 0.95 0.90 3hsbA1 THR 22 H 0.07 0.53 0.26 -0.55 8.28 8.59 3hsbA1 THR 22 HA -0.10 0.21 1.04 -0.75 4.39 4.79 3hsbA1 THR 22 HB -0.12 -0.03 0.10 -0.04 4.32 4.22 3hsbA1 THR 22 HG23 -0.82 -0.00 -0.23 -0.04 1.22 0.12 3hsbA1 VAL 23 H -0.14 0.82 0.24 -0.55 8.24 8.61 3hsbA1 VAL 23 HA -0.13 0.27 0.93 -0.75 4.13 4.44 3hsbA1 VAL 23 HB -0.07 -0.07 0.06 -0.04 2.12 2.00 3hsbA1 VAL 23 HG13 -0.34 -0.00 -0.19 -0.04 0.97 0.39 3hsbA1 VAL 23 HG23 0.07 0.01 -0.25 -0.04 0.95 0.74 3hsbA1 PHE 24 H 0.20 0.59 0.29 -0.55 8.34 8.86 3hsbA1 PHE 24 HA -0.05 0.29 0.99 -0.75 4.62 5.09 3hsbA1 PHE 24 HB2 -0.06 -0.11 0.18 -0.04 3.15 3.11 3hsbA1 PHE 24 HB3 -0.04 0.08 -0.01 -0.04 3.06 3.05 3hsbA1 PHE 24 HD2 -0.04 0.10 -0.10 -0.04 7.28 7.19 3hsbA1 PHE 24 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 3hsbA1 PHE 24 HZ -0.02 -0.00 -0.07 -0.04 7.32 7.19 3hsbA1 LEU 25 H 0.13 0.65 0.18 -0.55 8.37 8.78 3hsbA1 LEU 25 HA 0.04 0.13 0.76 -0.75 4.35 4.53 3hsbA1 LEU 25 HB2 0.15 -0.16 0.05 -0.04 1.64 1.64 3hsbA1 LEU 25 HB3 0.09 0.05 0.17 -0.04 1.64 1.90 3hsbA1 LEU 25 HG 0.13 0.16 -0.11 -0.04 1.64 1.78 3hsbA1 LEU 25 HD13 0.16 -0.02 -0.08 -0.04 0.93 0.95 3hsbA1 LEU 25 HD23 0.02 -0.00 -0.26 -0.04 0.89 0.60 3hsbA1 LEU 26 H 0.06 0.67 0.21 -0.55 8.37 8.76 3hsbA1 LEU 26 HA 0.04 0.08 0.28 -0.75 4.35 4.00 3hsbA1 LEU 26 HB2 0.06 -0.05 0.15 -0.04 1.64 1.76 3hsbA1 LEU 26 HB3 0.04 -0.00 0.01 -0.04 1.64 1.64 3hsbA1 LEU 26 HG 0.06 0.05 -0.18 -0.04 1.64 1.53 3hsbA1 LEU 26 HD13 0.06 -0.01 0.05 -0.04 0.93 0.98 3hsbA1 LEU 26 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.79 3hsbA1 ASN 27 H 0.08 0.03 -0.25 -0.55 8.53 7.85 3hsbA1 ASN 27 HA 0.05 0.19 0.54 -0.75 4.76 4.79 3hsbA1 ASN 27 HB2 0.06 0.04 0.16 -0.04 2.88 3.10 3hsbA1 ASN 27 HB3 0.05 0.01 0.06 -0.04 2.79 2.86 3hsbA1 ASN 27 HD21 0.04 0.00 -0.00 -0.04 7.03 7.02 3hsbA1 ASN 27 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 3hsbA1 GLY 28 H 0.09 0.70 -0.42 -0.55 8.43 8.26 3hsbA1 GLY 28 HA2 0.13 0.03 0.31 -0.51 4.01 3.96 3hsbA1 GLY 28 HA3 0.09 0.13 0.72 -0.51 4.01 4.43 3hsbA1 PHE 29 H 0.22 -0.06 -0.42 -0.55 8.34 7.53 3hsbA1 PHE 29 HA 0.02 0.10 0.47 -0.75 4.62 4.45 3hsbA1 PHE 29 HB2 0.01 0.01 0.04 -0.04 3.15 3.18 3hsbA1 PHE 29 HB3 0.01 -0.08 0.01 -0.04 3.06 2.95 3hsbA1 PHE 29 HD2 -0.01 -0.03 -0.13 -0.04 7.28 7.07 3hsbA1 PHE 29 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 3hsbA1 PHE 29 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 3hsbA1 GLN 30 H -1.12 0.16 0.19 -0.55 8.47 7.15 3hsbA1 GLN 30 HA -0.36 0.33 1.13 -0.75 4.36 4.71 3hsbA1 GLN 30 HB2 -0.45 -0.06 0.11 -0.04 2.15 1.71 3hsbA1 GLN 30 HB3 -0.53 0.01 -0.10 -0.04 2.02 1.36 3hsbA1 GLN 30 HG2 -0.67 0.00 -0.11 -0.04 2.40 1.59 3hsbA1 GLN 30 HG3 -0.19 0.11 -0.09 -0.04 2.39 2.18 3hsbA1 GLN 30 HE21 0.07 -0.03 -0.02 -0.04 6.97 6.94 3hsbA1 GLN 30 HE22 0.13 0.07 -0.01 -0.04 7.69 7.83 3hsbA1 LEU 31 H -0.20 0.71 0.34 -0.55 8.37 8.67 3hsbA1 LEU 31 HA -0.03 0.14 0.80 -0.75 4.35 4.50 3hsbA1 LEU 31 HB2 0.01 -0.01 0.05 -0.04 1.64 1.64 3hsbA1 LEU 31 HB3 0.05 0.03 -0.06 -0.04 1.64 1.62 3hsbA1 LEU 31 HG 0.27 -0.03 -0.20 -0.04 1.64 1.64 3hsbA1 LEU 31 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.84 3hsbA1 LEU 31 HD23 0.28 0.02 -0.05 -0.04 0.89 1.10 3hsbA1 ARG 32 H -0.01 0.23 0.19 -0.55 8.46 8.32 3hsbA1 ARG 32 HA -0.01 0.31 1.04 -0.75 4.34 4.93 3hsbA1 ARG 32 HB2 -0.08 0.02 -0.08 -0.04 1.90 1.72 3hsbA1 ARG 32 HB3 -0.04 -0.03 0.08 -0.04 1.80 1.77 3hsbA1 ARG 32 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 3hsbA1 ARG 32 HG3 0.04 -0.04 -0.08 -0.04 1.67 1.56 3hsbA1 ARG 32 HD2 0.23 -0.03 0.00 -0.04 3.22 3.39 3hsbA1 ARG 32 HD3 0.05 0.15 -0.20 -0.04 3.22 3.17 3hsbA1 GLY 33 H 0.10 0.60 0.36 -0.55 8.43 8.95 3hsbA1 GLY 33 HA2 0.16 -0.04 0.37 -0.51 4.01 3.98 3hsbA1 GLY 33 HA3 0.05 0.16 0.68 -0.51 4.01 4.40 3hsbA1 GLN 34 H -0.05 0.60 0.38 -0.55 8.47 8.86 3hsbA1 GLN 34 HA -0.14 0.31 0.95 -0.75 4.36 4.73 3hsbA1 GLN 34 HB2 -0.15 -0.09 0.10 -0.04 2.15 1.97 3hsbA1 GLN 34 HB3 -0.17 0.11 -0.02 -0.04 2.02 1.90 3hsbA1 GLN 34 HG2 -0.59 0.23 -0.40 -0.04 2.40 1.61 3hsbA1 GLN 34 HG3 -0.82 -0.19 -0.36 -0.04 2.39 0.97 3hsbA1 GLN 34 HE21 -0.21 -0.09 0.04 -0.04 6.97 6.66 3hsbA1 GLN 34 HE22 -0.53 0.52 0.07 -0.04 7.69 7.70 3hsbA1 VAL 35 H -0.06 0.29 0.13 -0.55 8.24 8.05 3hsbA1 VAL 35 HA 0.04 0.13 0.65 -0.75 4.13 4.20 3hsbA1 VAL 35 HB -0.04 0.04 0.03 -0.04 2.12 2.12 3hsbA1 VAL 35 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.85 3hsbA1 VAL 35 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 3hsbA1 LYS 36 H 0.04 0.76 0.44 -0.55 8.42 9.10 3hsbA1 LYS 36 HA 0.00 0.25 0.84 -0.75 4.32 4.66 3hsbA1 LYS 36 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.79 3hsbA1 LYS 36 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.81 3hsbA1 LYS 36 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.24 3hsbA1 LYS 36 HG3 -0.01 -0.04 -0.09 -0.04 1.46 1.28 3hsbA1 LYS 36 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 3hsbA1 LYS 36 HD3 -0.03 0.17 -0.28 -0.04 1.68 1.50 3hsbA1 LYS 36 HE2 -0.05 -0.05 -0.10 -0.04 2.99 2.75 3hsbA1 LYS 36 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 3hsbA1 GLY 37 H 0.10 0.29 0.21 -0.55 8.43 8.48 3hsbA1 GLY 37 HA2 0.00 0.12 0.51 -0.51 4.01 4.13 3hsbA1 GLY 37 HA3 0.00 0.05 0.26 -0.51 4.01 3.82 3hsbA1 PHE 38 H -0.22 0.41 0.25 -0.55 8.34 8.23 3hsbA1 PHE 38 HA 0.00 0.05 0.46 -0.75 4.62 4.38 3hsbA1 PHE 38 HB2 0.01 0.17 0.25 -0.04 3.15 3.53 3hsbA1 PHE 38 HB3 0.00 0.03 0.14 -0.04 3.06 3.19 3hsbA1 PHE 38 HD2 -0.03 0.05 -0.28 -0.04 7.28 6.98 3hsbA1 PHE 38 HE2 -0.04 0.01 -0.19 -0.04 7.38 7.13 3hsbA1 PHE 38 HZ -0.03 0.04 -0.03 -0.04 7.32 7.25 3hsbA1 ASP 39 H 0.16 0.62 0.31 -0.55 8.40 8.94 3hsbA1 ASP 39 HA -0.08 0.16 0.46 -0.75 4.63 4.42 3hsbA1 ASP 39 HB2 0.00 -0.04 0.22 -0.04 2.71 2.86 3hsbA1 ASP 39 HB3 -0.03 0.14 -0.04 -0.04 2.70 2.73 3hsbA1 ASN 40 H -0.03 0.16 0.15 -0.55 8.53 8.26 3hsbA1 ASN 40 HA -0.13 0.13 0.50 -0.75 4.76 4.49 3hsbA1 ASN 40 HB2 -0.37 -0.02 0.15 -0.04 2.88 2.59 3hsbA1 ASN 40 HB3 -0.74 0.05 0.07 -0.04 2.79 2.13 3hsbA1 ASN 40 HD21 -0.04 0.03 0.03 -0.04 7.03 7.01 3hsbA1 ASN 40 HD22 -0.06 0.01 0.04 -0.04 7.74 7.69 3hsbA1 PHE 41 H 0.09 -0.01 -0.17 -0.55 8.34 7.70 3hsbA1 PHE 41 HA 0.12 0.21 0.74 -0.75 4.62 4.93 3hsbA1 PHE 41 HB2 0.14 0.00 0.02 -0.04 3.15 3.27 3hsbA1 PHE 41 HB3 0.25 -0.01 0.08 -0.04 3.06 3.34 3hsbA1 PHE 41 HD2 0.11 -0.01 -0.00 -0.04 7.28 7.33 3hsbA1 PHE 41 HE2 0.06 0.03 -0.02 -0.04 7.38 7.41 3hsbA1 PHE 41 HZ 0.05 0.03 -0.02 -0.04 7.32 7.34 3hsbA1 THR 42 H 0.13 0.14 -0.02 -0.55 8.28 7.98 3hsbA1 THR 42 HA 0.03 0.22 1.12 -0.75 4.39 5.00 3hsbA1 THR 42 HB -0.13 0.10 -0.11 -0.04 4.32 4.13 3hsbA1 THR 42 HG23 -0.27 -0.03 -0.34 -0.04 1.22 0.54 3hsbA1 VAL 43 H 0.03 0.72 0.34 -0.55 8.24 8.78 3hsbA1 VAL 43 HA 0.18 0.16 0.95 -0.75 4.13 4.66 3hsbA1 VAL 43 HB 0.15 -0.01 0.03 -0.04 2.12 2.24 3hsbA1 VAL 43 HG13 0.21 0.02 -0.16 -0.04 0.97 0.99 3hsbA1 VAL 43 HG23 0.25 -0.01 -0.19 -0.04 0.95 0.97 3hsbA1 LEU 44 H 0.11 0.78 0.21 -0.55 8.37 8.92 3hsbA1 LEU 44 HA 0.02 0.26 1.03 -0.75 4.35 4.91 3hsbA1 LEU 44 HB2 0.01 -0.02 -0.10 -0.04 1.64 1.49 3hsbA1 LEU 44 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 3hsbA1 LEU 44 HG 0.02 0.01 -0.35 -0.04 1.64 1.28 3hsbA1 LEU 44 HD13 0.00 0.02 -0.19 -0.04 0.93 0.72 3hsbA1 LEU 44 HD23 0.00 0.00 -0.16 -0.04 0.89 0.69 3hsbA1 LEU 45 H 0.03 0.64 0.28 -0.55 8.37 8.78 3hsbA1 LEU 45 HA 0.04 0.22 0.94 -0.75 4.35 4.80 3hsbA1 LEU 45 HB2 0.07 -0.04 -0.12 -0.04 1.64 1.51 3hsbA1 LEU 45 HB3 0.04 -0.02 0.01 -0.04 1.64 1.64 3hsbA1 LEU 45 HG 0.04 0.04 -0.46 -0.04 1.64 1.22 3hsbA1 LEU 45 HD13 0.07 0.03 -0.42 -0.04 0.93 0.57 3hsbA1 LEU 45 HD23 0.04 -0.02 -0.33 -0.04 0.89 0.55 3hsbA1 GLU 46 H 0.01 0.94 0.34 -0.55 8.60 9.34 3hsbA1 GLU 46 HA 0.02 0.45 0.99 -0.75 4.29 4.99 3hsbA1 GLU 46 HB2 0.00 -0.01 -0.13 -0.04 2.09 1.90 3hsbA1 GLU 46 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 3hsbA1 GLU 46 HG2 0.01 -0.19 -0.21 -0.04 2.34 1.91 3hsbA1 GLU 46 HG3 0.01 0.07 -0.38 -0.04 2.34 2.00 3hsbA1 SER 47 H 0.03 0.72 0.15 -0.55 8.46 8.82 3hsbA1 SER 47 HA 0.06 0.14 1.00 -0.75 4.49 4.94 3hsbA1 SER 47 HB2 0.04 -0.02 0.15 -0.04 3.95 4.08 3hsbA1 SER 47 HB3 0.05 0.02 0.11 -0.04 3.93 4.07 3hsbA1 GLU 48 H 0.07 0.20 0.09 -0.55 8.60 8.42 3hsbA1 GLU 48 HA 0.05 0.05 0.34 -0.75 4.29 3.97 3hsbA1 GLU 48 HB2 0.03 0.02 0.15 -0.04 2.09 2.24 3hsbA1 GLU 48 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.92 3hsbA1 GLU 48 HG2 0.03 0.03 -0.08 -0.04 2.34 2.28 3hsbA1 GLU 48 HG3 0.02 -0.00 0.28 -0.04 2.34 2.60 3hsbA1 GLY 49 H 0.03 0.03 -0.31 -0.55 8.43 7.64 3hsbA1 GLY 49 HA2 0.02 -0.00 0.19 -0.51 4.01 3.70 3hsbA1 GLY 49 HA3 0.02 0.08 0.24 -0.51 4.01 3.84 3hsbA1 LYS 50 H 0.02 0.59 -0.63 -0.55 8.42 7.85 3hsbA1 LYS 50 HA 0.01 0.06 0.76 -0.75 4.32 4.40 3hsbA1 LYS 50 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 3hsbA1 LYS 50 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 3hsbA1 LYS 50 HG2 0.01 0.17 -0.19 -0.04 1.46 1.40 3hsbA1 LYS 50 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 3hsbA1 LYS 50 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.60 3hsbA1 LYS 50 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 3hsbA1 LYS 50 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 3hsbA1 LYS 50 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 3hsbA1 GLN 51 H 0.01 0.13 0.16 -0.55 8.47 8.22 3hsbA1 GLN 51 HA 0.01 0.18 0.73 -0.75 4.36 4.53 3hsbA1 GLN 51 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 3hsbA1 GLN 51 HB3 0.00 -0.03 -0.09 -0.04 2.02 1.86 3hsbA1 GLN 51 HG2 0.00 0.01 -0.07 -0.04 2.40 2.31 3hsbA1 GLN 51 HG3 0.00 0.05 0.01 -0.04 2.39 2.41 3hsbA1 GLN 51 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 3hsbA1 GLN 51 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 3hsbA1 GLN 52 H 0.01 0.76 0.30 -0.55 8.47 9.00 3hsbA1 GLN 52 HA 0.00 0.15 0.82 -0.75 4.36 4.57 3hsbA1 GLN 52 HB2 0.02 0.03 0.11 -0.04 2.15 2.26 3hsbA1 GLN 52 HB3 0.01 -0.02 -0.12 -0.04 2.02 1.85 3hsbA1 GLN 52 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.31 3hsbA1 GLN 52 HG3 0.02 0.14 -0.35 -0.04 2.39 2.15 3hsbA1 GLN 52 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.93 3hsbA1 GLN 52 HE22 0.04 -0.00 -0.06 -0.04 7.69 7.62 3hsbA1 LEU 53 H -0.02 0.18 0.03 -0.55 8.37 8.01 3hsbA1 LEU 53 HA -0.04 0.17 0.85 -0.75 4.35 4.57 3hsbA1 LEU 53 HB2 -0.05 0.00 0.03 -0.04 1.64 1.58 3hsbA1 LEU 53 HB3 -0.09 -0.00 0.13 -0.04 1.64 1.64 3hsbA1 LEU 53 HG -0.25 -0.00 -0.26 -0.04 1.64 1.08 3hsbA1 LEU 53 HD13 -0.05 0.02 -0.18 -0.04 0.93 0.68 3hsbA1 LEU 53 HD23 -0.14 -0.00 -0.09 -0.04 0.89 0.61 3hsbA1 ILE 54 H -0.03 0.73 0.29 -0.55 8.25 8.69 3hsbA1 ILE 54 HA -0.04 0.16 0.88 -0.75 4.18 4.43 3hsbA1 ILE 54 HB 0.02 -0.03 -0.02 -0.04 1.89 1.82 3hsbA1 ILE 54 HG12 0.02 0.02 -0.18 -0.04 1.49 1.31 3hsbA1 ILE 54 HG13 0.01 0.02 -0.31 -0.04 1.21 0.90 3hsbA1 ILE 54 HG23 0.01 0.04 -0.20 -0.04 0.93 0.74 3hsbA1 ILE 54 HD13 0.04 -0.00 -0.15 -0.04 0.88 0.72 3hsbA1 TYR 55 H 0.03 0.17 0.10 -0.55 8.29 8.03 3hsbA1 TYR 55 HA -0.09 0.21 0.73 -0.75 4.56 4.66 3hsbA1 TYR 55 HB2 -0.40 -0.00 0.15 -0.04 3.06 2.76 3hsbA1 TYR 55 HB3 -1.30 -0.08 0.06 -0.04 2.98 1.62 3hsbA1 TYR 55 HD2 0.00 0.05 0.03 -0.04 7.15 7.20 3hsbA1 TYR 55 HE2 0.05 0.00 -0.04 -0.04 6.85 6.82 3hsbA1 LYS 56 H 0.09 0.70 0.27 -0.55 8.42 8.93 3hsbA1 LYS 56 HA 0.07 0.04 0.37 -0.75 4.32 4.05 3hsbA1 LYS 56 HB2 0.13 0.02 0.08 -0.04 1.87 2.06 3hsbA1 LYS 56 HB3 0.10 0.04 -0.02 -0.04 1.79 1.86 3hsbA1 LYS 56 HG2 0.15 -0.01 -0.13 -0.04 1.46 1.43 3hsbA1 LYS 56 HG3 0.12 -0.08 -0.37 -0.04 1.46 1.09 3hsbA1 LYS 56 HD2 0.05 0.10 -0.20 -0.04 1.69 1.61 3hsbA1 LYS 56 HD3 0.06 -0.03 -0.06 -0.04 1.68 1.62 3hsbA1 LYS 56 HE2 0.07 -0.08 -0.13 -0.04 2.99 2.81 3hsbA1 LYS 56 HE3 0.14 0.12 -0.12 -0.04 2.99 3.09 3hsbA1 HIS 57 H -0.05 0.09 -0.19 -0.55 8.41 7.72 3hsbA1 HIS 57 HA 0.08 0.12 0.36 -0.75 4.63 4.44 3hsbA1 HIS 57 HB2 0.04 0.04 0.08 -0.04 3.26 3.38 3hsbA1 HIS 57 HB3 0.09 -0.01 0.09 -0.04 3.20 3.33 3hsbA1 HIS 57 HD2 0.03 0.05 -0.33 -0.04 6.97 6.66 3hsbA1 HIS 57 HE1 -0.78 0.01 0.00 -0.04 7.75 6.93 3hsbA1 ALA 58 H -0.07 0.39 -0.47 -0.55 8.40 7.71 3hsbA1 ALA 58 HA 0.14 0.15 0.84 -0.75 4.34 4.71 3hsbA1 ALA 58 HB3 0.10 -0.02 0.08 -0.04 1.41 1.53 3hsbA1 ILE 59 H 0.03 0.59 -0.23 -0.55 8.25 8.09 3hsbA1 ILE 59 HA -0.03 0.03 0.81 -0.75 4.18 4.23 3hsbA1 ILE 59 HB -0.05 0.10 0.03 -0.04 1.89 1.93 3hsbA1 ILE 59 HG12 -0.12 -0.02 -0.22 -0.04 1.49 1.10 3hsbA1 ILE 59 HG13 -0.02 0.05 -0.22 -0.04 1.21 0.97 3hsbA1 ILE 59 HG23 -0.51 -0.01 -0.30 -0.04 0.93 0.07 3hsbA1 ILE 59 HD13 -0.05 -0.03 -0.22 -0.04 0.88 0.54 3hsbA1 SER 60 H -0.02 0.57 0.33 -0.55 8.46 8.80 3hsbA1 SER 60 HA -0.01 0.14 0.76 -0.75 4.49 4.63 3hsbA1 SER 60 HB2 0.01 -0.03 -0.23 -0.04 3.95 3.66 3hsbA1 SER 60 HB3 0.04 0.10 -0.11 -0.04 3.93 3.91 3hsbA1 THR 61 H -0.06 0.38 0.23 -0.55 8.28 8.29 3hsbA1 THR 61 HA -0.00 0.14 0.71 -0.75 4.39 4.48 3hsbA1 THR 61 HB -0.01 -0.06 -0.02 -0.04 4.32 4.19 3hsbA1 THR 61 HG23 -0.02 0.01 -0.23 -0.04 1.22 0.94 3hsbA1 PHE 62 H 0.21 0.20 0.16 -0.55 8.34 8.36 3hsbA1 PHE 62 HA 0.15 0.27 0.98 -0.75 4.62 5.27 3hsbA1 PHE 62 HB2 0.07 -0.02 0.09 -0.04 3.15 3.24 3hsbA1 PHE 62 HB3 0.32 0.03 -0.08 -0.04 3.06 3.28 3hsbA1 PHE 62 HD2 0.03 0.01 -0.11 -0.04 7.28 7.17 3hsbA1 PHE 62 HE2 0.01 -0.00 -0.14 -0.04 7.38 7.21 3hsbA1 PHE 62 HZ 0.01 -0.03 -0.14 -0.04 7.32 7.13 3hsbA1 ALA 63 H 0.28 0.68 0.15 -0.55 8.40 8.97 3hsbA1 ALA 63 HA 0.22 0.19 0.90 -0.75 4.34 4.89 3hsbA1 ALA 63 HB3 0.28 -0.01 0.03 -0.04 1.41 1.66 3hsbA1 PRO 64 HA 0.12 0.08 0.60 -0.51 4.44 4.74 3hsbA1 PRO 64 HB2 0.04 0.25 -0.01 -0.04 2.28 2.51 3hsbA1 PRO 64 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 3hsbA1 PRO 64 HG2 0.13 0.01 -0.14 -0.04 2.03 2.00 3hsbA1 PRO 64 HG3 0.25 -0.03 0.00 -0.04 2.03 2.21 3hsbA1 PRO 64 HD2 0.20 0.08 0.18 -0.04 3.68 4.10 3hsbA1 PRO 64 HD3 0.44 0.16 -0.04 -0.04 3.65 4.17 3hsbA1 GLN 65 H 0.09 0.72 0.34 -0.55 8.47 9.08 3hsbA1 GLN 65 HA 0.06 0.05 0.63 -0.75 4.36 4.35 3hsbA1 GLN 65 HB2 0.11 0.07 0.18 -0.04 2.15 2.46 3hsbA1 GLN 65 HB3 0.08 -0.07 0.18 -0.04 2.02 2.17 3hsbA1 GLN 65 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 3hsbA1 GLN 65 HG3 0.03 -0.02 -0.07 -0.04 2.39 2.30 3hsbA1 GLN 65 HE21 0.01 -0.01 0.04 -0.04 6.97 6.96 3hsbA1 GLN 65 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 3hsbA1 LYS 66 H 0.04 0.13 0.03 -0.55 8.42 8.07 3hsbA1 LYS 66 HA 0.03 0.13 0.79 -0.75 4.32 4.52 3hsbA1 LYS 66 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 3hsbA1 LYS 66 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 3hsbA1 LYS 66 HG2 0.04 -0.11 -0.16 -0.04 1.46 1.18 3hsbA1 LYS 66 HG3 0.03 0.03 0.00 -0.04 1.46 1.47 3hsbA1 LYS 66 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3hsbA1 LYS 66 HD3 0.02 0.04 -0.01 -0.04 1.68 1.68 3hsbA1 LYS 66 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 3hsbA1 LYS 66 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3hsbA1 ASN 67 H 0.02 0.08 0.09 -0.55 8.53 8.17 3hsbA1 ASN 67 HA 0.05 0.12 0.44 -0.75 4.76 4.62 3hsbA1 ASN 67 HB2 0.02 -0.03 0.10 -0.04 2.88 2.93 3hsbA1 ASN 67 HB3 0.03 0.04 0.04 -0.04 2.79 2.87 3hsbA1 ASN 67 HD21 0.04 0.01 0.00 -0.04 7.03 7.04 3hsbA1 ASN 67 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 3hsbA1 VAL 68 H 0.05 0.15 0.16 -0.55 8.24 8.05 3hsbA1 VAL 68 HA -0.05 0.14 0.71 -0.75 4.13 4.17 3hsbA1 VAL 68 HB 0.01 -0.05 0.05 -0.04 2.12 2.09 3hsbA1 VAL 68 HG13 -0.24 0.04 -0.02 -0.04 0.97 0.71 3hsbA1 VAL 68 HG23 -0.22 0.02 -0.02 -0.04 0.95 0.68 3hsbA1 GLN 69 H -0.02 0.16 0.11 -0.55 8.47 8.17 3hsbA1 GLN 69 HA 0.01 0.11 0.83 -0.75 4.36 4.56 3hsbA1 GLN 69 HB2 -0.01 -0.00 0.13 -0.04 2.15 2.22 3hsbA1 GLN 69 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.97 3hsbA1 GLN 69 HG2 0.01 0.01 0.04 -0.04 2.40 2.42 3hsbA1 GLN 69 HG3 0.00 -0.00 -0.07 -0.04 2.39 2.28 3hsbA1 GLN 69 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3hsbA1 GLN 69 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 3hsbA1 LEU 70 H 0.02 0.21 0.20 -0.55 8.37 8.25 3hsbA1 LEU 70 HA 0.01 0.18 0.74 -0.75 4.35 4.53 3hsbA1 LEU 70 HB2 0.04 -0.00 -0.05 -0.04 1.64 1.58 3hsbA1 LEU 70 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 3hsbA1 LEU 70 HG 0.06 0.10 -0.64 -0.04 1.64 1.12 3hsbA1 LEU 70 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.00 3hsbA1 LEU 70 HD23 0.04 0.05 -0.28 -0.04 0.89 0.66 3hsbA1 GLU 71 H 0.02 0.23 0.01 -0.55 8.60 8.31 3hsbA1 GLU 71 HA 0.01 0.26 0.71 -0.75 4.29 4.51 3hsbA1 GLU 71 HB2 0.01 0.01 0.02 -0.04 2.09 2.08 3hsbA1 GLU 71 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 3hsbA1 GLU 71 HG2 0.00 0.02 -0.07 -0.04 2.34 2.26 3hsbA1 GLU 71 HG3 0.01 0.04 -0.46 -0.04 2.34 1.88